On July 20, 2020, Persson, Ingmar; Lundberg, Daniel; Bajnoczi, Eva G.; Klementiev, Konstantin; Just, Justus; Sigfridsson Clauss, Kajsa G. V. published an article.Computed Properties of 685-91-6 The title of the article was EXAFS Study on the Coordination Chemistry of the Solvated Copper(II) Ion in a Series of Oxygen Donor Solvents. And the article contained the following:
The structures of the solvated Cu(II) ion in H2O and nine organic oxygen donor solvents with similar electron-pair donor ability, but with different space-demanding properties at coordination, were studied by EXAFS. N,N’-Dimethylpropyleneurea and N,N,N’,N’-tetramethylurea are sufficiently space demanding at coordination to make the axial positions not accessible, resulting in square-planar Cu(II) solvate complexes with an intense green color. The mean Cu-O bond distances in these two solvate complexes are 1.939(3) and 1.935(3) Å, resp. The best fits of the remaining solvates, which are light blue in different hues, were obtained with a Jahn-Teller distorted-octahedral model consisting of four strongly bound solvent mols. in the equatorial positions at 1.96(2) Å and two in the axial positions but with different Cu-Oax bond distances: ∼2.15 and 2.32 Å. This is in agreement with observations in solid-state structures of compounds containing hexaaquacopper(II) complexes crystallizing in noncentrosym. space groups and all reported crystal structures containing a [Cu(H2O)5(O-ligand)] complex with Jahn-Teller distortion. Such a structure is in agreement with previous EPR and EXAFS studies proving the hydrated Cu(II) ion to be a noncentrosym. complex in aqueous solution The refinements of the EXAFS data of the solids [Cu(H2O)6](ClO4)2, [Cu(H2O)6](BrO3)2, [Cu(H2O)6]SiF6, Cu(NO3)2·2.5H2O, and CuSO4·5H2O gave Cu-O bond distances significantly different from those reported in the crystallog. studies but similar to the configuration and bond distances in the hydrated Cu(II) ion in aqueous solution This may depend on whether the orientation of the axial positions is random in one or three dimensions, giving a mean structure of the solid with symmetry higher than that of the individual complexes. This study presents the very 1st exptl. data from the new x-ray absorption spectroscopy beamline Balder at the MAX IV synchrotron radiation facility in Lund, Sweden, as well as the used properties of the beamline. The coordination chem. of the solvated Cu(II) ion was studied in 10 solvents, including H2O. The Cu(II) ion has a noncentrosym. Jahn-Teller distorted-octahedral geometry with the axial Cu-O bond distances differing by ∼0.2 Å. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Computed Properties of 685-91-6
The Article related to crystal structure copper dimethylpropyleneurea complex, exafs copper aqua solvated oxygen donor solvent, Optical, Electron, and Mass Spectroscopy and Other Related Properties: Electron, X-Ray, and Photoelectron Spectroscopy and other aspects.Computed Properties of 685-91-6
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